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LiTi2CrN4

High-Entropy Materials HEA

MP-ID: mp-3335201 · Space group: Cmmm (#65)

Basic Information

Formula
LiTi2CrN4
MP-ID
mp-3335201
Elements
4
Sites
8
Density
4.8293
g/cm³
Volume
72.45
ų
Cell a
5.0627
Å
Cell b
5.0627
Å
Cell c
2.9713
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
107.96
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.42 4.8160 65.3 (1,0,0)
21.70 4.0947 10.6 (1,-1,0)
30.01 2.9773 4.3 (1,1,0)
30.08 2.9713 4.4 (0,0,1)
35.50 2.5288 18.6 (1,0,1)
36.20 2.4815 10.2 (2,-1,0)
37.34 2.4080 37.8 (2,0,0)
37.39 2.4049 37.3 (1,-1,1)
43.01 2.1031 100.0 (1,1,1)
44.24 2.0474 45.7 (2,-2,0)
47.11 1.9290 3.1 (2,1,0)
47.75 1.9046 6.9 (2,-1,1)
48.67 1.8708 4.2 (2,0,1)
54.42 1.6859 1.4 (2,-2,1)
56.91 1.6179 5.9 (2,1,1)
58.44 1.5792 2.4 (3,-2,0)
62.38 1.4886 13.6 (2,2,0)
62.52 1.4857 13.8 (0,0,2)
63.40 1.4670 26.0 (1,-3,1)
63.40 1.4670 26.0 (3,-1,1)
65.78 1.4197 3.0 (1,0,2)
66.16 1.4124 3.3 (3,0,1)
67.12 1.3945 2.5 (3,-2,1)
74.43 1.2747 1.9 (2,-1,2)
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Energy Properties

Formation Energy/atom
-1.44137
eV/atom
Energy/atom
-11.42269
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.4227
eV/atom
Volume/atom
9.06
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.6451
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.036510
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.0635
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.908%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8264
smaller = more stable mixing
VEC
4.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-134.287
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3335201
Reference Citation

The crystal structure and related material properties of LiTi2CrN4 were obtained from the Materials Project database (MP-ID: mp-3335201, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_LiTi2CrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06268373
_cell_length_b   5.06268448
_cell_length_c   2.97134214
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   107.95869555
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2CrN4
_chemical_formula_sum   'Li1 Ti2 Cr1 N4'
_cell_volume   72.44730736
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti2  1  0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.50000000  1.0
  N  N4  1  0.76669175  0.76669175  0.00000000  1.0
  N  N5  1  0.24725657  0.75274343  0.50000000  1.0
  N  N6  1  0.23330825  0.23330825  0.00000000  1.0
  N  N7  1  0.75274343  0.24725657  0.50000000  1.0
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